ID: ALA3605182

Max Phase: Preclinical

Molecular Formula: C33H47NO3

Molecular Weight: 505.74

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(C)C[C@H]1C(=O)O[C@@]2(CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)CN1Cc1ccccc1

Standard InChI:  InChI=1S/C33H47NO3/c1-22(2)18-28-30(36)37-33(21-34(28)20-23-8-6-5-7-9-23)17-16-31(3)24(19-33)10-11-25-26-12-13-29(35)32(26,4)15-14-27(25)31/h5-9,22,24-28H,10-21H2,1-4H3/t24-,25-,26-,27-,28-,31-,32-,33+/m0/s1

Standard InChI Key:  ZXNGALYTDXDNJO-BUHQOFETSA-N

Associated Targets(Human)

LAPC4 305 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Testosterone 17-beta-dehydrogenase 3 232 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 505.74Molecular Weight (Monoisotopic): 505.3556AlogP: 6.81#Rotatable Bonds: 4
Polar Surface Area: 46.61Molecular Species: NEUTRALHBA: 4HBD: 0
#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 6.86CX LogP: 7.40CX LogD: 7.29
Aromatic Rings: 1Heavy Atoms: 37QED Weighted: 0.42Np Likeness Score: 1.39

References

1. Djigoué GB, Kenmogne LC, Roy J, Maltais R, Poirier D..  (2015)  Design, chemical synthesis and biological evaluation of 3-spiromorpholinone/3-spirocarbamate androsterone derivatives as inhibitors of 17β-hydroxysteroid dehydrogenase type 3.,  23  (17): [PMID:26277760] [10.1016/j.bmc.2015.07.049]

Source